(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate

C12H6N4O4 — CID 118068005

IUPAC(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate
SMILESCc1c(C)c(OC#N)c(N=C=O)c(N=C=O)c1OC#N
InChIInChI=1S/C12H6N4O4/c1-7-8(2)12(20-4-14)10(16-6-18)9(15-5-17)11(7)19-3-13/h1-2H3
InChIKeyILDWEWMEQJTEEG-UHFFFAOYSA-N
MW270.20 g/mol
LogP1.96
Rot. Bonds4

About (4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate

(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate (PubChem CID 118068005) has the molecular formula C12H6N4O4 and a molecular weight of 270.20 g/mol. Its IUPAC name is (4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate.

Molecular Properties

Compound Name(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate
PubChem CID118068005
Molecular FormulaC12H6N4O4
Molecular Weight270.20 g/mol
Exact Mass270.04
IUPAC Name(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate
SMILESCc1c(C)c(OC#N)c(N=C=O)c(N=C=O)c1OC#N
InChIInChI=1S/C12H6N4O4/c1-7-8(2)12(20-4-14)10(16-6-18)9(15-5-17)11(7)19-3-13/h1-2H3
InChIKeyILDWEWMEQJTEEG-UHFFFAOYSA-N
XLogP1.96
TPSA124.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate?
The IUPAC name of (4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate (CID 118068005) is (4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate.
What is the SMILES notation for (4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate?
The canonical SMILES for (4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate is Cc1c(C)c(OC#N)c(N=C=O)c(N=C=O)c1OC#N.
What is the InChIKey of (4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate?
The InChIKey is ILDWEWMEQJTEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O4/c1-7-8(2)12(20-4-14)10(16-6-18)9(15-5-17)11(7)19-3-13/h1-2H3.
What are the key properties of (4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate?
(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate has a molecular weight of 270.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate is sourced from PubChem (CID 118068005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).